Compound Detail
CHEMBL402986
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Basic Information
| ChEMBL ID | CHEMBL402986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZAOLDVNKJEEFU-SECBINFHSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
2.46
ALogP
7
HBA
3
HBD
90.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.35
Ki 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 8.35 | 8.325 | 4.5 | 2 |
| CX3C chemokine receptor 1 CHEMBL4843 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 19.45 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| Fu | 0.0027 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 4.5 | nM | 8.35 | Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 ... | 23516963 |
| C-X-C chemokine receptor type 2 | IC50 | = | 5.0 | nM | 8.3 | Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells... | 18240390 |
| CX3C chemokine receptor 1 | Ki | = | 29000.0 | nM | 4.54 | Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells afte... | 23516963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 5 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 3 |
| 18240390 | 10.1016/j.bmcl.2007.11.039 | Rattus norvegicus | 2 |
| 18240390 | 10.1016/j.bmcl.2007.11.039 | C-X-C chemokine receptor type 2 | 1 |
| 18240390 | 10.1016/j.bmcl.2007.11.039 | Plasma | 1 |
| 18240390 | 10.1016/j.bmcl.2007.11.039 | No relevant target | 1 |
| 23516963 | 10.1021/jm3012273 | Unchecked | 1 |
| 23516963 | 10.1021/jm3012273 | C-X-C chemokine receptor type 2 | 1 |
| 23516963 | 10.1021/jm3012273 | CX3C chemokine receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine